methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate

C9H7BrClNO3 — CID 112683071

IUPACmethyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C9H7BrClNO3/c1-15-9(14)8(13)12-7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H,12,13)
InChIKeyBTWQIGNZVLJMGH-UHFFFAOYSA-N
MW292.52 g/mol
LogP2.21
Rot. Bonds1

About methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate

methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate (PubChem CID 112683071) has the molecular formula C9H7BrClNO3 and a molecular weight of 292.52 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate
PubChem CID112683071
Molecular FormulaC9H7BrClNO3
Molecular Weight292.52 g/mol
Exact Mass290.93
IUPAC Namemethyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C9H7BrClNO3/c1-15-9(14)8(13)12-7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H,12,13)
InChIKeyBTWQIGNZVLJMGH-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.52
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-methylurea
CID 21161446
(4-bromo-2-chlorophenyl)urea
CID 60759349
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580
N-(4-bromo-2-chlorophenyl)-N'-(3-methoxypropyl)-N'-methyloxamide
CID 47457508
1-(4-bromo-2-chlorophenyl)-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 1296806
methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
4-bromo-N-(4-bromo-2-chlorophenyl)benzamide
CID 7924398
N-(4-bromo-2-chlorophenyl)-2-hydroxyacetamide
CID 43558842
N'-(4-amino-2-chlorophenyl)-N-(4-bromo-2-methylphenyl)oxamide
CID 108516290
(4-bromo-2-chlorophenyl)thiourea
CID 43168183
methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate
CID 143014668
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate (CID 112683071) is methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate is COC(=O)C(=O)Nc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate?
The InChIKey is BTWQIGNZVLJMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO3/c1-15-9(14)8(13)12-7-3-2-5(10)4-6(7)11/h2-4H,1H3,(H,12,13).
What are the key properties of methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate?
methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate has a molecular weight of 292.52 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate is sourced from PubChem (CID 112683071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).